[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C42H76O8Si2 — CID 16742649

IUPAC[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C42H76O8Si2/c1-18-34(50-52(16,17)41(10,11)12)31(5)39-35(47-39)26-28(2)20-19-21-29(3)38-30(4)22-23-36(46-32(6)43)42(13,45)25-24-33(27-37(44)48-38)49-51(14,15)40(7,8)9/h19-23,28,30-31,33-36,38-39,45H,18,24-27H2,1-17H3/b20-19+,23-22+,29-21+/t28-,30+,31-,33-,34+,35-,36+,38-,39-,42-/m1/s1
InChIKeyUDYJDALMLYBISE-HMWITPAZSA-N
MW765.23 g/mol
LogP10.08
Rot. Bonds13

About [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 16742649) has the molecular formula C42H76O8Si2 and a molecular weight of 765.23 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID16742649
Molecular FormulaC42H76O8Si2
Molecular Weight765.23 g/mol
Exact Mass764.51
IUPAC Name[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C42H76O8Si2/c1-18-34(50-52(16,17)41(10,11)12)31(5)39-35(47-39)26-28(2)20-19-21-29(3)38-30(4)22-23-36(46-32(6)43)42(13,45)25-24-33(27-37(44)48-38)49-51(14,15)40(7,8)9/h19-23,28,30-31,33-36,38-39,45H,18,24-27H2,1-17H3/b20-19+,23-22+,29-21+/t28-,30+,31-,33-,34+,35-,36+,38-,39-,42-/m1/s1
InChIKeyUDYJDALMLYBISE-HMWITPAZSA-N
XLogP10.08
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.23
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 16742649) is [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is UDYJDALMLYBISE-HMWITPAZSA-N. The full InChI is InChI=1S/C42H76O8Si2/c1-18-34(50-52(16,17)41(10,11)12)31(5)39-35(47-39)26-28(2)20-19-21-29(3)38-30(4)22-23-36(46-32(6)43)42(13,45)25-24-33(27-37(44)48-38)49-51(14,15)40(7,8)9/h19-23,28,30-31,33-36,38-39,45H,18,24-27H2,1-17H3/b20-19+,23-22+,29-21+/t28-,30+,31-,33-,34+,35-,36+,38-,39-,42-/m1/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 765.23 g/mol, XLogP of 10.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 16742649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).